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Title: A diabatic representation of the two lowest electronic states of Li{sub 3}

Using the Multi-Reference Configuration Interaction method, the adiabatic potential energy surfaces of Li{sub 3} are computed. The two lowest electronic states are bound and exhibit a conical intersection. By fitting the calculated potential energy surfaces to the cubic E ⊗ ε Jahn-Teller model we extract the effective Jahn-Teller parameters corresponding to Li{sub 3}. These are used to set up the transformation matrix which transforms from the adiabatic to a diabatic representation. This diabatization method gives a Hamiltonian for Li{sub 3} which is free from singular non-adiabatic couplings and should be accurate for large internuclear distances, and it thereby allows for bound dynamics in the vicinity of the conical intersection to be explored.
Authors:
 [1] ;  [2] ;  [3] ;  [2]
  1. Leiden Institute of Chemistry, Gorlaeus Laboratories, Leiden University, P.O. Box 9502, 2300 RA Leiden (Netherlands)
  2. Department of Physics, Stockholm University, AlbaNova University Center, SE-106 91 Stockholm (Sweden)
  3. (Germany)
Publication Date:
OSTI Identifier:
22253111
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 140; Journal Issue: 15; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; CONFIGURATION INTERACTION; COUPLINGS; HAMILTONIANS; JAHN-TELLER EFFECT; POTENTIAL ENERGY; SURFACES